N-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-5-yl)pyrimidin-4-amine

C24H22FN5O — CID 156760046

IUPACN-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-5-yl)pyrimidin-4-amine
SMILESCc1nc2cc(-c3cc(NCCn4c(C)cc5c(C)ccc(F)c54)ncn3)ccc2o1
InChIInChI=1S/C24H22FN5O/c1-14-4-6-19(25)24-18(14)10-15(2)30(24)9-8-26-23-12-20(27-13-28-23)17-5-7-22-21(11-17)29-16(3)31-22/h4-7,10-13H,8-9H2,1-3H3,(H,26,27,28)
InChIKeyMYCGHDZDCVYCAL-UHFFFAOYSA-N
MW415.47 g/mol
LogP5.42
Rot. Bonds5

About N-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-5-yl)pyrimidin-4-amine

N-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-5-yl)pyrimidin-4-amine (PubChem CID 156760046) has the molecular formula C24H22FN5O and a molecular weight of 415.47 g/mol. Its IUPAC name is N-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-5-yl)pyrimidin-4-amine
PubChem CID156760046
Molecular FormulaC24H22FN5O
Molecular Weight415.47 g/mol
Exact Mass415.18
IUPAC NameN-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-5-yl)pyrimidin-4-amine
SMILESCc1nc2cc(-c3cc(NCCn4c(C)cc5c(C)ccc(F)c54)ncn3)ccc2o1
InChIInChI=1S/C24H22FN5O/c1-14-4-6-19(25)24-18(14)10-15(2)30(24)9-8-26-23-12-20(27-13-28-23)17-5-7-22-21(11-17)29-16(3)31-22/h4-7,10-13H,8-9H2,1-3H3,(H,26,27,28)
InChIKeyMYCGHDZDCVYCAL-UHFFFAOYSA-N
XLogP5.42
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-5-yl)pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-5-yl)pyrimidin-4-amine (CID 156760046) is N-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-5-yl)pyrimidin-4-amine is Cc1nc2cc(-c3cc(NCCn4c(C)cc5c(C)ccc(F)c54)ncn3)ccc2o1.
What is the InChIKey of N-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-5-yl)pyrimidin-4-amine?
The InChIKey is MYCGHDZDCVYCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O/c1-14-4-6-19(25)24-18(14)10-15(2)30(24)9-8-26-23-12-20(27-13-28-23)17-5-7-22-21(11-17)29-16(3)31-22/h4-7,10-13H,8-9H2,1-3H3,(H,26,27,28).
What are the key properties of N-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-5-yl)pyrimidin-4-amine?
N-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-5-yl)pyrimidin-4-amine has a molecular weight of 415.47 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethyl]-6-(2-methyl-1,3-benzoxazol-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 156760046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).